(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one

C20H24O7 — CID 11440277

IUPAC(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
SMILESC[C@@]12O[C@@H]3C[C@@H]4O[C@H](c5ccccc5)OC[C@H]4O[C@H]3C[C@H]1OC(=O)C[C@@H]2O
InChIInChI=1S/C20H24O7/c1-20-16(21)9-18(22)26-17(20)8-13-14(27-20)7-12-15(24-13)10-23-19(25-12)11-5-3-2-4-6-11/h2-6,12-17,19,21H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,20-/m0/s1
InChIKeyZZAJDYQNVIUCQY-AYLCPGAOSA-N
MW376.41 g/mol
LogP1.48
Rot. Bonds1

About (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one

(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one (PubChem CID 11440277) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one.

Molecular Properties

Compound Name(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
PubChem CID11440277
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
SMILESC[C@@]12O[C@@H]3C[C@@H]4O[C@H](c5ccccc5)OC[C@H]4O[C@H]3C[C@H]1OC(=O)C[C@@H]2O
InChIInChI=1S/C20H24O7/c1-20-16(21)9-18(22)26-17(20)8-13-14(27-20)7-12-15(24-13)10-23-19(25-12)11-5-3-2-4-6-11/h2-6,12-17,19,21H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,20-/m0/s1
InChIKeyZZAJDYQNVIUCQY-AYLCPGAOSA-N
XLogP1.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one with MolForge

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Related Compounds

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CID 24895717
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
(1R,3S,7R,10S,12R)-12-phenyl-2,6,11,13-tetraoxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 11185375
7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 175908136
(4aR,6S,7R,8S,8aS)-6-methoxy-7-methyl-2-phenyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-7,8-diol
CID 54194947
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
(1R,6R,8S)-10-phenyl-5,9,11-trioxatricyclo[6.4.0.02,6]dodecan-4-ol
CID 130283147
1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
CID 16720781
(1S,3R,6R,8S,10R,12R,14S)-1-methyl-6-phenyl-14-phenylmethoxy-12-prop-2-enyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 11328036
(1R,3S,4R,8S,10R)-4-hydroxy-4-(2-hydroxypropan-2-yl)-10-phenyl-2,9,11-trioxa-6-azatricyclo[6.4.0.03,6]dodecan-5-one
CID 102083607

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one?
The IUPAC name of (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one (CID 11440277) is (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one.
What is the SMILES notation for (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one?
The canonical SMILES for (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one is C[C@@]12O[C@@H]3C[C@@H]4O[C@H](c5ccccc5)OC[C@H]4O[C@H]3C[C@H]1OC(=O)C[C@@H]2O.
What is the InChIKey of (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one?
The InChIKey is ZZAJDYQNVIUCQY-AYLCPGAOSA-N. The full InChI is InChI=1S/C20H24O7/c1-20-16(21)9-18(22)26-17(20)8-13-14(27-20)7-12-15(24-13)10-23-19(25-12)11-5-3-2-4-6-11/h2-6,12-17,19,21H,7-10H2,1H3/t12-,13-,14+,15+,16-,17+,19+,20-/m0/s1.
What are the key properties of (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one?
(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one has a molecular weight of 376.41 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one is sourced from PubChem (CID 11440277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).